Information card for entry 4130908

Structure parameters

• Formula: C27 H32 B N
• Calculated formula: C27 H32 B N
• SMILES: [n]12[B](=Cc3c(c2cccc1)cccc3)c1c(cc(cc1C(C)C)C(C)C)C(C)C
• Title of publication: Substituent Directed Phototransformations of BN-Heterocycles: Elimination vs Isomerization via Selective B-C Bond Cleavage.
• Authors of publication: Yang, Deng-Tao; Mellerup, Soren K.; Peng, Jin-Bao; Wang, Xiang; Li, Quan-Song; Wang, Suning
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 36
• Pages of publication: 11513 - 11516
• a: 31.316 ± 0.004 Å
• b: 8.2742 ± 0.0012 Å
• c: 16.832 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4361.4 ± 1 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1111
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No